5-methyl-5-propylimidazolidine-2,4-dione

• ChemBase ID: 258232
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1C(=O)NC(C1=O)(CCC)C
• Canonical SMILES: CC1(CCC)NC(=O)NC1=O
• InChI: InChI=1S/C7H12N2O2/c1-3-4-7(2)5(10)8-6(11)9-7/h3-4H2,1-2H3,(H2,8,9,10,11)
• InChIKey: PKNHTHSRIYDDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-propylimidazolidine-2,4-dione
• Synonyms: 5-methyl-5-propylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09813399
• PubChem SID: 164314142
• PubChem CID: 229527

CALCULATED PROPERTIES

• Acid pKa: 10.195113
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5183921
• LogD (pH = 7.4): 0.5177131
• Log P: 0.5184007
• Molar Refractivity: 39.3783 cm^3
• Polarizability: 15.37034 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.405

Product Information

• Purity: 95%